Diffusion properties of tungsten from atomistic simulations with ab initio potentials

K. C. Mundim; L. A.C. Malbouisson; S. Dorfman; D. Fuks; J. Van Humbeeck; V. Liubich

doi:10.1016/S0166-1280(00)00788-0

Diffusion properties of tungsten from atomistic simulations with ab initio potentials

K. C. Mundim, L. A.C. Malbouisson, S. Dorfman, D. Fuks, J. Van Humbeeck, V. Liubich

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.

Original language	English
Pages (from-to)	191-197
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	539
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(00)00788-0
State	Published - 20 Apr 2001
Externally published	Yes

Keywords

Diffusion
Interatomic potentials
Non-empirical calculations
Tungsten
Vacancy

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(00)00788-0

Cite this

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title = "Diffusion properties of tungsten from atomistic simulations with ab initio potentials",

abstract = "The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.",

keywords = "Diffusion, Interatomic potentials, Non-empirical calculations, Tungsten, Vacancy",

author = "Mundim, {K. C.} and Malbouisson, {L. A.C.} and S. Dorfman and D. Fuks and {Van Humbeeck}, J. and V. Liubich",

note = "Funding Information: David Fuks is thankful to K.U.L. for support of his stay in the MTM Department. Simon Dorfman appreciates very much the financial support of the Materials Theory Group of Northwestern University.",

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doi = "10.1016/S0166-1280(00)00788-0",

language = "English",

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T1 - Diffusion properties of tungsten from atomistic simulations with ab initio potentials

AU - Mundim, K. C.

AU - Malbouisson, L. A.C.

AU - Dorfman, S.

AU - Fuks, D.

AU - Van Humbeeck, J.

AU - Liubich, V.

N1 - Funding Information: David Fuks is thankful to K.U.L. for support of his stay in the MTM Department. Simon Dorfman appreciates very much the financial support of the Materials Theory Group of Northwestern University.

PY - 2001/4/20

Y1 - 2001/4/20

N2 - The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.

AB - The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.

KW - Diffusion

KW - Interatomic potentials

KW - Non-empirical calculations

KW - Tungsten

KW - Vacancy

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U2 - 10.1016/S0166-1280(00)00788-0

DO - 10.1016/S0166-1280(00)00788-0

M3 - Article

AN - SCOPUS:0035917979

SN - 0166-1280

VL - 539

SP - 191

EP - 197

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Diffusion properties of tungsten from atomistic simulations with ab initio potentials

Abstract

Keywords

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